CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02477_p0 (2749)

Formula C₃₃H₅₂N₆O₄

MW 596.81

InChIKey WHLPIOSHBKQGHA-AKEVKKPTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 97

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.2

logP 4.8074

PSA 151.37

MR 169.615

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.09741

PM7_Total_Energy_ev -7056.3074

PM7_Electronic_Energy_ev -78604.16184

PM7_Dipole_Debye 7.23426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.07

PM7_LUMO_Energy_ev -0.234

PM7_COSMO_Area_square_ang 599.15

PM7_COSMO_Volue_cubic_ang 801.47

PM7_Electron_Affinity_ev 0.234

PM7_Ionization_Energy_ev 9.07

PM7_Energy_Gap_ev 8.836

PM7_Global_Hardness_ev 4.418

PM7_Global_Softness_ev 0.22634676324128564

PM7_Chemical_Potential_ev -4.652

PM7_Electronigativity_ev 4.652

PM7_Back_Donation_Energy_ev -1.1045

PM7_Electrophilicity_ev 2.44919692168402

OPENEYE_Name (2~{S})-6-amino-~{N}-(2-cyclohexylethyl)-2-[[(2~{S})-3-hydroxy-2-[[2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetyl]amino]propanoyl]amino]hexanamide

SMILES c1cc(ccc1CC(=O)NC(C(=O)NC(C(=O)NCCC2CCCCC2)CCCCN)CO)CCCCn3ccnc3C

Canonical_SMILES NCCCC[C@@H](C(=O)NCCC1CCCCC1)NC(=O)[C@@H](NC(=O)Cc1ccc(cc1)CCCCn1ccnc1C)CO

InChI 1/C33H52N6O4/c1-25-35-20-22-39(25)21-8-6-11-27-13-15-28(16-14-27)23-31(41)37-30(24-40)33(43)38-29(12-5-7-18-34)32(42)36-19-17-26-9-3-2-4-10-26/h13-16,20,22,26,29-30,40H,2-12,17-19,21,23-24,34H2,1H3,(H,36,42)(H,37,41)(H,38,43)/f/h36-38H

InChI_3D 1S/C33H52N6O4/c1-25-35-20-22-39(25)21-8-6-11-27-13-15-28(16-14-27)23-31(41)37-30(24-40)33(43)38-29(12-5-7-18-34)32(42)36-19-17-26-9-3-2-4-10-26/h13-16,20,22,26,29-30,40H,2-12,17-19,21,23-24,34H2,1H3,(H,36,42)(H,37,41)(H,38,43)/t29-,30-/m0/s1

AuxInfo 1/1/N:19,13,14,15,24,23,26,25,16,17,21,27,3,4,1,2,22,30,29,5,28,6,20,31,9,18,8,7,32,33,10,11,12,36,34,37,38,39,35,43,40,41,42/E:(3,4)(9,10)(13,14)(15,16)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;;;;s13;s13;s14;s15;s16s17;s9;s7s10;s8;s18;s21;;s23;s24;s24;s25;s22;s26;;s11s27;s12s31;s5d9;s6s9s28;s30;s11s29;s10s33;s12s32;d10;d11;d12;s31;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s36;s36;s37;s38;s39;s43;/rC:1.3582,8.0568,0;-.3768,8.0542,0;1.3598,7.0516,0;-.3752,7.049,0;;-.3065,.9519,0;.49,8.553,0;.4931,6.5426,0;1.3131,.9519,0;.4869,10.553,0;3.8478,13.9242,0;2.3507,12.0558,0;8.6503,10.666,0;7.665,10.8372,0;9.2956,11.4299,0;7.3216,11.7819,0;8.9523,12.3746,0;7.9635,12.5555,0;2.2646,1.2597,0;.4885,9.553,0;.4946,5.5426,0;6.4466,13.4281,0;.4961,4.5426,0;3.8524,10.9242,0;.4976,3.5426,0;3.8539,9.9242,0;3.8509,11.9242,0;.4992,2.5426,0;5.5798,13.9268,0;3.8554,8.9242,0;.3507,12.0528,0;3.8493,12.9242,0;1.3507,12.0543,0;1.0014,0,0;.5007,1.5426,0;3.857,7.9242,0;4.7131,14.4255,0;1.3522,11.0543,0;2.8493,12.9226,0;-.3799,11.0517,0;2.981,14.4228,0;2.852,11.1906,0;-.6493,12.0513,0;1.7905,8.3081,0;-.8098,8.3041,0;1.7939,6.8036,0;-.8086,6.7996,0;-.2944,-.4041,0;-.7821,1.1062,0;9.0829,10.4154,0;8.4795,10.1961,0;7.6658,10.3372,0;7.1727,10.7501,0;9.729,11.6793,0;9.6161,11.0461,0;6.889,11.5313,0;6.9989,12.1638,0;8.9544,12.8746,0;9.4449,12.4603,0;8.1357,13.0249,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;.9885,9.5538,0;-.0115,9.5522,0;.9946,5.5434,0;-.0054,5.5418,0;6.1973,12.9947,0;6.696,13.8615,0;.9961,4.5434,0;-.0039,4.5418,0;4.3524,10.9249,0;3.3524,10.9234,0;.9976,3.5434,0;-.0024,3.5418,0;3.3539,9.9234,0;4.3539,9.9249,0;4.3509,11.9249,0;3.3509,11.9234,0;.9992,2.5434,0;-.0008,2.5418,0;5.3305,13.4934,0;5.8292,14.3602,0;3.3554,8.9234,0;4.3554,8.9249,0;.3499,12.5528,0;.3514,11.5528,0;4.3493,12.9249,0;1.3499,12.5543,0;3.4243,7.6735,0;4.2904,7.6748,0;4.7123,14.9255,0;1.7856,10.805,0;2.5987,13.3553,0;-.9,12.4839,0;

Duplicates DB02477_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02477_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02477_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02477_p0.sdf

Formula	C₃₃H₅₂N₆O₄
MW	596.81
InChIKey	WHLPIOSHBKQGHA-AKEVKKPTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	97
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.2
logP	4.8074
PSA	151.37
MR	169.615
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.09741
PM7_Total_Energy_ev	-7056.3074
PM7_Electronic_Energy_ev	-78604.16184
PM7_Dipole_Debye	7.23426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.07
PM7_LUMO_Energy_ev	-0.234
PM7_COSMO_Area_square_ang	599.15
PM7_COSMO_Volue_cubic_ang	801.47
PM7_Electron_Affinity_ev	0.234
PM7_Ionization_Energy_ev	9.07
PM7_Energy_Gap_ev	8.836
PM7_Global_Hardness_ev	4.418
PM7_Global_Softness_ev	0.22634676324128564
PM7_Chemical_Potential_ev	-4.652
PM7_Electronigativity_ev	4.652
PM7_Back_Donation_Energy_ev	-1.1045
PM7_Electrophilicity_ev	2.44919692168402
OPENEYE_Name	(2~{S})-6-amino-~{N}-(2-cyclohexylethyl)-2-[[(2~{S})-3-hydroxy-2-[[2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetyl]amino]propanoyl]amino]hexanamide
SMILES	c1cc(ccc1CC(=O)NC(C(=O)NC(C(=O)NCCC2CCCCC2)CCCCN)CO)CCCCn3ccnc3C
Canonical_SMILES	NCCCC[C@@H](C(=O)NCCC1CCCCC1)NC(=O)[C@@H](NC(=O)Cc1ccc(cc1)CCCCn1ccnc1C)CO
InChI	1/C33H52N6O4/c1-25-35-20-22-39(25)21-8-6-11-27-13-15-28(16-14-27)23-31(41)37-30(24-40)33(43)38-29(12-5-7-18-34)32(42)36-19-17-26-9-3-2-4-10-26/h13-16,20,22,26,29-30,40H,2-12,17-19,21,23-24,34H2,1H3,(H,36,42)(H,37,41)(H,38,43)/f/h36-38H
InChI_3D	1S/C33H52N6O4/c1-25-35-20-22-39(25)21-8-6-11-27-13-15-28(16-14-27)23-31(41)37-30(24-40)33(43)38-29(12-5-7-18-34)32(42)36-19-17-26-9-3-2-4-10-26/h13-16,20,22,26,29-30,40H,2-12,17-19,21,23-24,34H2,1H3,(H,36,42)(H,37,41)(H,38,43)/t29-,30-/m0/s1
AuxInfo	1/1/N:19,13,14,15,24,23,26,25,16,17,21,27,3,4,1,2,22,30,29,5,28,6,20,31,9,18,8,7,32,33,10,11,12,36,34,37,38,39,35,43,40,41,42/E:(3,4)(9,10)(13,14)(15,16)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;;;;s13;s13;s14;s15;s16s17;s9;s7s10;s8;s18;s21;;s23;s24;s24;s25;s22;s26;;s11s27;s12s31;s5d9;s6s9s28;s30;s11s29;s10s33;s12s32;d10;d11;d12;s31;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s36;s36;s37;s38;s39;s43;/rC:1.3582,8.0568,0;-.3768,8.0542,0;1.3598,7.0516,0;-.3752,7.049,0;;-.3065,.9519,0;.49,8.553,0;.4931,6.5426,0;1.3131,.9519,0;.4869,10.553,0;3.8478,13.9242,0;2.3507,12.0558,0;8.6503,10.666,0;7.665,10.8372,0;9.2956,11.4299,0;7.3216,11.7819,0;8.9523,12.3746,0;7.9635,12.5555,0;2.2646,1.2597,0;.4885,9.553,0;.4946,5.5426,0;6.4466,13.4281,0;.4961,4.5426,0;3.8524,10.9242,0;.4976,3.5426,0;3.8539,9.9242,0;3.8509,11.9242,0;.4992,2.5426,0;5.5798,13.9268,0;3.8554,8.9242,0;.3507,12.0528,0;3.8493,12.9242,0;1.3507,12.0543,0;1.0014,0,0;.5007,1.5426,0;3.857,7.9242,0;4.7131,14.4255,0;1.3522,11.0543,0;2.8493,12.9226,0;-.3799,11.0517,0;2.981,14.4228,0;2.852,11.1906,0;-.6493,12.0513,0;1.7905,8.3081,0;-.8098,8.3041,0;1.7939,6.8036,0;-.8086,6.7996,0;-.2944,-.4041,0;-.7821,1.1062,0;9.0829,10.4154,0;8.4795,10.1961,0;7.6658,10.3372,0;7.1727,10.7501,0;9.729,11.6793,0;9.6161,11.0461,0;6.889,11.5313,0;6.9989,12.1638,0;8.9544,12.8746,0;9.4449,12.4603,0;8.1357,13.0249,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;.9885,9.5538,0;-.0115,9.5522,0;.9946,5.5434,0;-.0054,5.5418,0;6.1973,12.9947,0;6.696,13.8615,0;.9961,4.5434,0;-.0039,4.5418,0;4.3524,10.9249,0;3.3524,10.9234,0;.9976,3.5434,0;-.0024,3.5418,0;3.3539,9.9234,0;4.3539,9.9249,0;4.3509,11.9249,0;3.3509,11.9234,0;.9992,2.5434,0;-.0008,2.5418,0;5.3305,13.4934,0;5.8292,14.3602,0;3.3554,8.9234,0;4.3554,8.9249,0;.3499,12.5528,0;.3514,11.5528,0;4.3493,12.9249,0;1.3499,12.5543,0;3.4243,7.6735,0;4.2904,7.6748,0;4.7123,14.9255,0;1.7856,10.805,0;2.5987,13.3553,0;-.9,12.4839,0;
Duplicates	DB02477_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02477_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02477_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02477_p0.sdf